Information card for entry 4036780

Structure parameters

• Chemical name: (5R,6S)-1-((2R,4S,5S)-4-((tert.-butyldimethylsilyl)oxy)methyl)- tetrahydrofuran-2-yl)-5-hydroxy-3,5-dimethyl-6-phenyldihydro- pyrimidine-2,4(1H,3H)-dione
• Formula: C29 H50 N2 O6 Si2
• Calculated formula: C29 H50 N2 O6 Si2
• SMILES: N1(C(=O)N(C(=O)[C@]([C@@H]1c1ccccc1)(C)O)C)[C@@H]1O[C@@H]([C@H](C1)O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
• Title of publication: The Reactivity of Thymine and Thymidine 5,6-Epoxides with Organometallic Reagents - A Route to Thymidine (6-4) Photoproduct Analogues.
• Authors of publication: Wrigstedt, Pauli; Kavakka, Jari; Heikkinen, Sami; Nieger, Martin; Räisänen, Minna; Repo, Timo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3848 - 3859
• a: 8.21605 ± 0.00005 Å
• b: 15.48832 ± 0.00009 Å
• c: 26.12024 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3323.87 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No